Molecule

ID:61889

General Information
Structure
Molecular Formula
C₇H₁₂O₄S
Molecular Mass
192.23278
Exact Mass
192.04562986
Charge
0
InChI
InChI=1S/C7H12O4S/c1-3-11-6(8)7(4-5-7)12(2,9)10/h3-5H2,1-2H3
InChIKey
NRIOFWFQSUUNDR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(CC1)S(=O)(=O)C
Isomeric Smiles
C1(S(=O)(=O)C)(CC1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.17000708
LogD (pH = 7.4)
-0.17000708
Log P
-0.17000708
Molar Refractivity
43.1373
Polarizability
17.955858
Polar Surface Area
60.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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